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Sr2YCr(CuO4)2

Alexandria ALEX

Alex-ID: agm003214751 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sr2YCr(CuO4)2
Alex-ID
agm003214751
Elements
5
Sites
14
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
170.74
ų
Cell a
3.8445
Å
Cell b
3.8445
Å
Cell c
11.5518
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2YCr(CuO4)2
Sr
2.00 · 14.3%
Y
1.00 · 7.1%
Cr
1.00 · 7.1%
Cu
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0712
eV/atom
Formation energy
-2.3604
eV/atom
Corrected total energy
-100.4967
eV
Raw total energy
-92.8654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
5.9214
Total magnetisation
1.7838
μB

Additional Information

Prototype ID

ABC2D2E8_10_spg123

Decomposition

SrCuO2 SrCr2O4 Sr(CuO2)2 SrCrO4 Y2O3

Computed at

2021-12-05 19:56:44.703271

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003214751).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm003214751
data_agm003214751
_cell_length_a     3.84454
_cell_length_b     3.84454
_cell_length_c     11.55181
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.11918
_cell_volume       170.74140
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sr1 Sr 0.50607 0.49393 0.66511 1.00000
  Sr2 Sr 0.50607 0.49393 0.33489 1.00000
  Y1 Y 0.50454 0.49546 0.00000 1.00000
  Cr1 Cr 0.00641 0.99359 0.50000 1.00000
  Cu1 Cu 0.00446 0.99554 0.84442 1.00000
  Cu2 Cu 0.00446 0.99554 0.15558 1.00000
  O1 O 0.00445 0.49540 0.87652 1.00000
  O2 O 0.50460 0.99555 0.87652 1.00000
  O3 O 0.00445 0.49540 0.12348 1.00000
  O4 O 0.50460 0.99555 0.12348 1.00000
  O5 O 0.00602 0.99398 0.66654 1.00000
  O6 O 0.00602 0.99398 0.33346 1.00000
  O7 O 0.00660 0.49370 0.50000 1.00000
  O8 O 0.50630 0.99340 0.50000 1.00000
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